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AcS3

Alexandria ALEX

Alex-ID: agm005542998 · 空间群: Cmcm (#63)

基础信息

化学式
AcS3
Alex-ID
agm005542998
元素数
2
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
218.74
ų
晶胞参数 a
5.2428
Å
晶胞参数 b
5.5426
Å
晶胞参数 c
8.0179
Å
α 角
110.14
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcS3
Ac
2.00 · 25.0%
S
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0548
eV/atom
形成能
-1.7988
eV/atom
校正后总能量
-47.3716
eV
原始总能量
-43.3908
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.9137
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_2003_spg63

分解产物

AcS2 AcS13

计算时间

2023-05-28 19:38:44.192687

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005542998).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005542998
data_agm005542998
_cell_length_a     5.24280
_cell_length_b     5.54263
_cell_length_c     8.01786
_cell_angle_alpha  110.14104
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.74248
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.25000 0.66345 0.32628 1.00000
  Ac2 Ac 0.75000 0.33655 0.67372 1.00000
  S1 S 0.25000 0.28249 0.92539 1.00000
  S2 S 0.75000 0.71751 0.07461 1.00000
  S3 S 0.75000 0.76882 0.53752 1.00000
  S4 S 0.25000 0.23118 0.46248 1.00000
  S5 S 0.75000 0.35793 0.07544 1.00000
  S6 S 0.25000 0.64207 0.92456 1.00000
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